A comparison of geometric parameters from the PBE-based double hybrid functional PBE0-DH, PBE0-2 and

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：lulu1984129

【摘要】

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【作者】

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SU N.Q. Adamo C. XU X

【机构】

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MOE Laboratory for Computational Physical Science, Collaborative Innovation Center of Chemistry for

【出处】

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International Conference on Theoretical and High Performance

【发表日期】

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2013年4期

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　　We present a systematic investigation on the optimized geometric parameters for covalently bonded molecules, nonbonded intermolecular complexes and transition state structures from three PBE[1] (Perdew-Burke-Emzerhof)-based doubly hybrid (DH) density functionals, namely PBE0-DH[2], PBE0-2[3] and xDH-PBE0[4].While the former two are the DH functionals of the B2PLYP-type[5] (bDH for short) with no fit parameters, the latter is the DH functional of the XYG3-type[6,7] (xDH for short) with three fit parameters against a dataset of heats of formation.

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A comparison of geometric parameters from the PBE-based double hybrid functional PBE0-DH, PBE0-2 and

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